sodium 2,6-dichlorobenzoate

• ChemBase ID: 78010
• Molecular Formular: C7H3Cl2NaO2
• Molecular Mass: 212.99329
• Monoisotopic Mass: 211.94077898
• SMILES: O=C(c1c(cccc1Cl)Cl)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1c(Cl)cccc1Cl.[Na+]
• InChI: InChI=1S/C7H4Cl2O2.Na/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: LZSRENODTOCXKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dichlorobenzoate
• IUPAC Traditional name: sodium 2,6-dichlorobenzoate
• Synonyms: Sodium 2,6-dichlorobenzoate

Database IDs

• CAS Number: 10007-84-8
• PubChem SID: 162042846
• PubChem CID: 23686931

CALCULATED PROPERTIES

• Acid pKa: 2.0597904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.342759
• LogD (pH = 7.4): -0.68388796
• Log P: 2.838918
• Molar Refractivity: 53.7609 cm^3
• Polarizability: 16.438728 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Hygroscopic